Insights into the H2/CH4 Separation Through Two-Dimensional Graphene Channels: Influence of Edge Functionalization

• DOI: 10.1186/s11671-015-1199-2
• Publication Date: 2015-12-23T13:56:47Z
• Authors: Jing Xu; Pengpeng Sang; Wei Xing; Zemin Shi; Lianming Zhao; Wenyue Guo; Zifeng Yan
• Keywords: Surface Modification; Nanochemistry

A molecular simulation technique is employed to investigate the transport of H 2 /CH 4 mixture through two-dimensional (2D) channel between adjacent graphene layers.Pristine membrane (GM) with pore width 0.515~0.6nm found only allow molecules enter rather than CH , forming a sieve.At widths 0.64~1.366nm, both and could fill into GM channel, where permeability methane more preferential that hydrogen largest /H selectivity (1.89) at 0.728 nm.The edge functionalization by -H, -F, -OH, -NH -COOH groups significantly alter gas modifying active surface area tuning attractive and/or repulsive interaction entrance channel.At 0.6 nm, sieve enhanced -OH but restrained especially passing rate zero.At 0.64 -H -F edge-functionalized GMs show over hydrogen, while favorable for GM-OH changed from nm nm.For GM-NH it exhibits an excellent then turns significant nm.Meanwhile, small start GM-COOH up 1.336 influence becomes small, comparable observed all considered membranes.